4-[6-(2,5,5,8a-Tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-1-hydroxy-4-(hydroxymethyl)hex-3-enyl]oxolan-2-one
| Internal ID | 2a5c330e-174a-4d6b-86e4-ad4c9082e653 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 4-[6-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-1-hydroxy-4-(hydroxymethyl)hex-3-enyl]oxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H40O4/c1-17-6-11-22-24(2,3)12-5-13-25(22,4)20(17)9-7-18(15-26)8-10-21(27)19-14-23(28)29-16-19/h8,19,21-22,26-27H,5-7,9-16H2,1-4H3 |
| InChI Key | DEISXVKTBRGZKW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H40O4 |
| Molecular Weight | 404.60 g/mol |
| Exact Mass | 404.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.94 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 4-[6-(2,5,5,8a-Tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-1-hydroxy-4-(hydroxymethyl)hex-3-enyl]oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/767dd1a0-8568-11ee-8df4-939a55658cf8.jpg "2D Structure of 4-[6-(2,5,5,8a-Tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-1-hydroxy-4-(hydroxymethyl)hex-3-enyl]oxolan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9841 | 98.41% |
| Caco-2 | - | 0.6253 | 62.53% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7867 | 78.67% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.8349 | 83.49% |
| OATP1B3 inhibitior | + | 0.9270 | 92.70% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.5317 | 53.17% |
| BSEP inhibitior | + | 0.8032 | 80.32% |
| P-glycoprotein inhibitior | - | 0.5083 | 50.83% |
| P-glycoprotein substrate | - | 0.5743 | 57.43% |
| CYP3A4 substrate | + | 0.6690 | 66.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8480 | 84.80% |
| CYP3A4 inhibition | - | 0.7110 | 71.10% |
| CYP2C9 inhibition | - | 0.8780 | 87.80% |
| CYP2C19 inhibition | - | 0.8941 | 89.41% |
| CYP2D6 inhibition | - | 0.9399 | 93.99% |
| CYP1A2 inhibition | - | 0.8926 | 89.26% |
| CYP2C8 inhibition | + | 0.5252 | 52.52% |
| CYP inhibitory promiscuity | - | 0.8736 | 87.36% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5070 | 50.70% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.8733 | 87.33% |
| Skin irritation | - | 0.5140 | 51.40% |
| Skin corrosion | - | 0.9509 | 95.09% |
| Ames mutagenesis | - | 0.6170 | 61.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6632 | 66.32% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8617 | 86.17% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6820 | 68.20% |
| Acute Oral Toxicity (c) | III | 0.4667 | 46.67% |
| Estrogen receptor binding | + | 0.7677 | 76.77% |
| Androgen receptor binding | + | 0.6512 | 65.12% |
| Thyroid receptor binding | + | 0.6015 | 60.15% |
| Glucocorticoid receptor binding | + | 0.7251 | 72.51% |
| Aromatase binding | + | 0.6928 | 69.28% |
| PPAR gamma | + | 0.5617 | 56.17% |
| Honey bee toxicity | - | 0.7697 | 76.97% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9811 | 98.11% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.62% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.01% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.41% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.68% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.64% | 95.56% |
| CHEMBL240 | Q12809 | HERG | 90.27% | 89.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.10% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.53% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.41% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.79% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.37% | 96.38% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.86% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.78% | 89.05% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 82.72% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.31% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.89% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.27% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.23% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 85088472 |
| LOTUS | LTS0187543 |
| wikiData | Q104977276 |